Record Information |
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Version | 1.0 |
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Creation Date | 2016-05-26 01:36:07 UTC |
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Update Date | 2016-11-09 01:18:59 UTC |
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Accession Number | CHEM030015 |
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Identification |
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Common Name | Trigoneoside XIIb |
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Class | Small Molecule |
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Description | Constituent of Trigonella foenum-graecum (fenugreek). Trigoneoside XIIa is found in herbs and spices and fenugreek. |
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Contaminant Sources | |
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Contaminant Type | Not Available |
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Chemical Structure | |
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Synonyms | Value | Source |
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(-)-Trigoneoside xiib | HMDB |
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Chemical Formula | C45H74O18 |
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Average Molecular Mass | 903.058 g/mol |
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Monoisotopic Mass | 902.488 g/mol |
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CAS Registry Number | 290348-00-4 |
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IUPAC Name | 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol |
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Traditional Name | 2-[(4,5-dihydroxy-2-{[6-hydroxy-7,9,13-trimethyl-6-(3-methyl-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}butyl)-5-oxapentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icos-17-en-16-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-6-methyloxane-3,4,5-triol |
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SMILES | CC(CCC1(O)OC2CC3C4CCC5=CC(CCC5(C)C4CCC3(C)C2C1C)OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O)COC1OC(CO)C(O)C(O)C1O |
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InChI Identifier | InChI=1S/C45H74O18/c1-19(18-57-40-37(54)35(52)32(49)28(16-46)60-40)8-13-45(56)20(2)30-27(63-45)15-26-24-7-6-22-14-23(9-11-43(22,4)25(24)10-12-44(26,30)5)59-42-39(36(53)33(50)29(17-47)61-42)62-41-38(55)34(51)31(48)21(3)58-41/h14,19-21,23-42,46-56H,6-13,15-18H2,1-5H3 |
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InChI Key | LWXZBNGSFONONO-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as steroidal glycosides. These are sterol lipids containing a carbohydrate moiety glycosidically linked to the steroid skeleton. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Steroidal glycosides |
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Direct Parent | Steroidal glycosides |
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Alternative Parents | Not Available |
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Substituents | Not Available |
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Molecular Framework | Aliphatic heteropolycyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Not Available |
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Cellular Locations | Not Available |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Not Available |
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Appearance | Not Available |
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Experimental Properties | Property | Value |
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Melting Point | Not Available | Boiling Point | Not Available | Solubility | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-002s-0200190731-15d8186953f41890cc55 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-002s-0220490400-eb0b9487826948013cc5 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-002s-3522390220-fe2aced82c48f898eca1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0r0u-3910166845-4803f5a8f5c9ba3d96fe | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03fr-2900040320-ccebb654e6d41e426547 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-8900161100-a7bddd0f785a3fff3ab1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0100000129-cc5fce123363ac57eeb1 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0pb9-9300001453-70770a18bb6a1ee0207d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9100010310-f8e78e821ff1e4a3e221 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0udr-0000000598-7449db7c456291268fcf | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fi0-3607090614-2c75c40d0eee427cd898 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0kft-9700222820-d1abad04d09e9aeeabc6 | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum | 1D NMR | 13C NMR Spectrum | Not Available | Spectrum | 1D NMR | 1H NMR Spectrum | Not Available | Spectrum |
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Toxicity Profile |
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Route of Exposure | Not Available |
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Mechanism of Toxicity | Not Available |
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Metabolism | Not Available |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | Not Available |
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Uses/Sources | Not Available |
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Minimum Risk Level | Not Available |
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Health Effects | Not Available |
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Symptoms | Not Available |
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Treatment | Not Available |
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Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | HMDB0036280 |
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FooDB ID | FDB015146 |
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Phenol Explorer ID | Not Available |
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KNApSAcK ID | C00033443 |
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BiGG ID | Not Available |
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BioCyc ID | Not Available |
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METLIN ID | Not Available |
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PDB ID | Not Available |
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Wikipedia Link | Not Available |
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Chemspider ID | Not Available |
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ChEBI ID | Not Available |
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PubChem Compound ID | 85175693 |
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Kegg Compound ID | Not Available |
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YMDB ID | Not Available |
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ECMDB ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | Not Available |
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General References | |
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